TY  - BOOK
AU  - Pankewitz, Tobias
AB  - This computational study investigates diverse bonding situations in nanostructures (carbon nanotubes, fullerenes, metal compounds) spanning a broad range of energies. Weak, dispersive interactions and covalent metal-ligand and metal-metal bonding are examined. The results of efficient density functional calculations are compared to those of correlated wavefunction calculations on model systems. This rigorous validation is crucial in evaluating the balance between computational cost and accuracy.
DO  - 10.5445/KSP/1000013975
ID  - OAPEN ID: 34552
KW  - open-cage fullerenes
KW  - single-walled carbon nanotubes
KW  - subvalent aluminium and magnesium compounds
KW  - computational chemistry
KW  - nanostructures
L1  - https://www.ksp.kit.edu/9783866444508
LA  - English
LK  - https://directory.doabooks.org/handle/20.500.12854/55212
PB  - KIT Scientific Publishing
PY  - 2010
SN  - 9783866444508
TI  - On the diverse bonding situations in nanostructures : an ab initio computational studynull
ER  - 
